[5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone

C50H60Cl2F2N12O4 — CID 138462909

IUPAC[5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCN(C)CC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)N5CCN(C6CC6)CC5)c4OC(C)C)nc(C)c23)n2ccnc(N)c12
InChIInChI=1S/C50H60Cl2F2N12O4/c1-26(2)69-43-33(23-35(51)39(53)37(43)49(67)64-21-19-62(20-22-64)32-9-10-32)28(4)48-60-31(7)42-46(57-12-14-66(42)48)58-25-27(3)70-44-34(29(5)47-59-30(6)41-45(55)56-11-13-65(41)47)24-36(52)40(54)38(44)50(68)63-17-15-61(8)16-18-63/h11-14,23-24,26-29,32H,9-10,15-22,25H2,1-8H3,(H2,55,56)(H,57,58)
InChIKeyXCEHVZBGGAIKOM-UHFFFAOYSA-N
MW1002.01 g/mol
LogP7.83
Rot. Bonds14

About [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone

[5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 138462909) has the molecular formula C50H60Cl2F2N12O4 and a molecular weight of 1002.01 g/mol. Its IUPAC name is [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone
PubChem CID138462909
Molecular FormulaC50H60Cl2F2N12O4
Molecular Weight1002.01 g/mol
Exact Mass1000.42
IUPAC Name[5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCN(C)CC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)N5CCN(C6CC6)CC5)c4OC(C)C)nc(C)c23)n2ccnc(N)c12
InChIInChI=1S/C50H60Cl2F2N12O4/c1-26(2)69-43-33(23-35(51)39(53)37(43)49(67)64-21-19-62(20-22-64)32-9-10-32)28(4)48-60-31(7)42-46(57-12-14-66(42)48)58-25-27(3)70-44-34(29(5)47-59-30(6)41-45(55)56-11-13-65(41)47)24-36(52)40(54)38(44)50(68)63-17-15-61(8)16-18-63/h11-14,23-24,26-29,32H,9-10,15-22,25H2,1-8H3,(H2,55,56)(H,57,58)
InChIKeyXCEHVZBGGAIKOM-UHFFFAOYSA-N
XLogP7.83
TPSA163.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.01
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The IUPAC name of [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone (CID 138462909) is [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCN(C)CC3)c2OC(C)CNc2nccn3c(C(C)c4cc(Cl)c(F)c(C(=O)N5CCN(C6CC6)CC5)c4OC(C)C)nc(C)c23)n2ccnc(N)c12.
What is the InChIKey of [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The InChIKey is XCEHVZBGGAIKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60Cl2F2N12O4/c1-26(2)69-43-33(23-35(51)39(53)37(43)49(67)64-21-19-62(20-22-64)32-9-10-32)28(4)48-60-31(7)42-46(57-12-14-66(42)48)58-25-27(3)70-44-34(29(5)47-59-30(6)41-45(55)56-11-13-65(41)47)24-36(52)40(54)38(44)50(68)63-17-15-61(8)16-18-63/h11-14,23-24,26-29,32H,9-10,15-22,25H2,1-8H3,(H2,55,56)(H,57,58).
What are the key properties of [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
[5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 1002.01 g/mol, XLogP of 7.83, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[8-[2-[6-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-4-chloro-3-fluoro-2-(4-methylpiperazine-1-carbonyl)phenoxy]propylamino]-1-methylimidazo[1,5-a]pyrazin-3-yl]ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-(4-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 138462909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).